PubChemLite - Doxorubicin 14-octanoate hcl (C35H43NO12)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N)O

InChI

InChI=1S/C35H43NO12/c1-4-5-6-7-8-12-24(38)46-16-23(37)35(44)14-19-27(22(15-35)48-25-13-20(36)30(39)17(2)47-25)34(43)29-28(32(19)41)31(40)18-10-9-11-21(45-3)26(18)33(29)42/h9-11,17,20,22,25,30,39,41,43-44H,4-8,12-16,36H2,1-3H3

InChIKey

MFUJRSZQSMPGLX-UHFFFAOYSA-N

Compound name

[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] octanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	670.28578	249.7
[M+Na]+	692.26772	253.8
[M-H]-	668.27122	246.5
[M+NH4]+	687.31232	251.1
[M+K]+	708.24166	245.4
[M+H-H2O]+	652.27576	237.4
[M+HCOO]-	714.27670	252.9
[M+CH3COO]-	728.29235	279.3
[M+Na-2H]-	690.25317	273.3
[M]+	669.27795	263.5
[M]-	669.27905	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.28578

249.7

[M+Na]+

692.26772

253.8

[M-H]-

668.27122

246.5

[M+NH4]+

687.31232

251.1

[M+K]+

708.24166

245.4

[M+H-H2O]+

652.27576

237.4

[M+HCOO]-

714.27670

252.9

[M+CH3COO]-

728.29235

279.3

[M+Na-2H]-

690.25317

273.3

[M]+

669.27795

263.5

[M]-

669.27905

263.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Doxorubicin 14-octanoate hcl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe